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	hartrees
Energy at 0K	-550.158883
Energy at 298.15K	-550.165847
HF Energy	-550.158883
Nuclear repulsion energy	182.833566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3174	3048	3.96	107.44	0.74	0.85
2	A'	3167	3042	6.21	96.24	0.72	0.84
3	A'	3067	2946	4.39	193.10	0.00	0.00
4	A'	1540	1479	34.40	3.26	0.75	0.86
5	A'	1515	1455	5.16	31.53	0.72	0.84
6	A'	1410	1354	23.89	2.31	0.47	0.64
7	A'	1145	1099	94.25	6.15	0.38	0.55
8	A'	1067	1025	32.74	6.89	0.61	0.76
9	A'	993	954	13.57	8.56	0.73	0.84
10	A'	660	634	13.43	22.06	0.11	0.20
11	A'	372	358	6.57	1.34	0.33	0.49
12	A'	304	291	0.91	1.37	0.73	0.84
13	A'	236	226	0.62	0.13	0.61	0.76
14	A"	3171	3045	1.96	30.49	0.75	0.86
15	A"	3164	3039	0.11	10.64	0.75	0.86
16	A"	3066	2944	2.83	0.04	0.75	0.86
17	A"	1520	1460	1.19	41.31	0.75	0.86
18	A"	1498	1438	18.78	4.37	0.75	0.86
19	A"	1389	1334	14.26	3.22	0.75	0.86
20	A"	965	927	7.44	6.70	0.75	0.86
21	A"	932	895	5.78	0.88	0.75	0.86
22	A"	684	657	29.38	12.36	0.75	0.86
23	A"	299	287	5.30	3.11	0.75	0.86
24	A"	182	175	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.253	0.428	0.000
O2	-1.074	1.139	0.000
C3	0.253	-0.808	1.332
C4	0.253	-0.808	-1.332
H5	1.169	-1.406	1.287
H6	1.169	-1.406	-1.287
H7	0.214	-0.272	2.285
H8	0.214	-0.272	-2.285
H9	-0.630	-1.452	1.248
H10	-0.630	-1.452	-1.248

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5048	1.8173	1.8173	2.4208	2.4208	2.3903	2.3903	2.4232	2.4232
O2	1.5048		2.7063	2.7063	3.6280	3.6280	2.9781	2.9781	2.9096	2.9096
C3	1.8173	2.7063		2.6636	1.0951	2.8379	1.0944	3.6566	1.0956	2.8019
C4	1.8173	2.7063	2.6636		2.8379	1.0951	3.6566	1.0944	2.8019	1.0956
H5	2.4208	3.6280	1.0951	2.8379		2.5735	1.7877	3.8674	1.8002	3.1090
H6	2.4208	3.6280	2.8379	1.0951	2.5735		3.8674	1.7877	3.1090	1.8002
H7	2.3903	2.9781	1.0944	3.6566	1.7877	3.8674		4.5701	1.7827	3.8194
H8	2.3903	2.9781	3.6566	1.0944	3.8674	1.7877	4.5701		3.8194	1.7827
H9	2.4232	2.9096	1.0956	2.8019	1.8002	3.1090	1.7827	3.8194		2.4967
H10	2.4232	2.9096	2.8019	1.0956	3.1090	1.8002	3.8194	1.7827	2.4967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.957	S1	C3	H7	107.759
S1	C3	H9	110.109	S1	C4	H6	109.957
S1	C4	H8	107.759	S1	C4	H10	110.109
O2	S1	C3	108.737	O2	S1	C4	108.737
C3	S1	C4	94.252	H5	C3	H7	109.470
H5	C3	H9	110.513	H6	C4	H8	109.470
H6	C4	H10	110.513	H7	C3	H9	108.978
H8	C4	H10	108.978

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: PBE1PBE/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.834
2	O	-0.538
3	C	-0.895
4	C	-0.895
5	H	0.235
6	H	0.235
7	H	0.259
8	H	0.259
9	H	0.252
10	H	0.252

	x	y	z	Total
	2.158	-2.899	0.000	3.614
CHELPG
AIM
ESP

	x	y	z
x	5.119	-0.831	0.000
y	-0.831	5.824	0.000
z	0.000	0.000	6.363

<r²>	102.515
(<r²>)^1/2	10.125

All results from a given calculation for CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)